Geometry Comparison
C4H4N2 (1,3-Diazine)
distance is atom 2 (C) to atom 6 (N)
Experimental bond length is 1.328 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
1.357 |
| PM6 |
1.376 |
| composite |
G2 |
1.319 |
| G3 |
1.319 |
| G3B3 |
1.338 |
Calculated bond length in Å
Methods with standard basis sets
|
|
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
TZVP |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| hartree fock |
HF |
1.354 |
1.329 |
1.329 |
1.330 |
1.319 |
1.319 |
1.320 |
1.317 |
1.318 |
1.316 |
1.315 |
1.316 |
1.320 |
1.315 |
1.321 |
1.315 |
| density functional |
LSDA |
1.386 |
1.344 |
1.344 |
1.345 |
1.332 |
1.332 |
1.333 |
1.328 |
1.328 |
1.328 |
|
|
1.333 |
1.326 |
1.333 |
|
| SVWN |
|
1.342 |
|
|
1.332 |
|
1.334 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.413 |
1.365 |
|
1.365 |
1.351 |
1.351 |
1.352 |
|
1.348 |
1.348 |
|
|
1.353 |
1.345 |
1.352 |
|
| B1B95 |
1.383 |
1.345 |
1.345 |
1.345 |
1.330 |
1.332 |
1.332 |
1.329 |
1.329 |
1.329 |
|
|
1.333 |
1.325 |
1.331 |
|
| B3LYP |
1.392 |
1.350 |
1.350 |
1.351 |
1.338 |
1.338 |
1.339 |
1.335 |
|
1.334 |
1.332 |
1.334 |
1.339 |
1.332 |
|
|
| B3LYPultrafine |
|
|
|
|
1.338 |
|
1.339 |
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.348 |
1.348 |
1.348 |
1.335 |
1.335 |
|
1.332 |
|
1.332 |
|
|
1.336 |
1.330 |
1.336 |
|
| mPW1PW91 |
|
1.345 |
|
1.346 |
1.332 |
1.332 |
1.333 |
1.329 |
1.330 |
1.329 |
|
|
1.334 |
|
1.333 |
|
| M06-2X |
|
|
|
|
1.333 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.361 |
|
|
1.346 |
1.346 |
1.347 |
1.343 |
1.343 |
1.343 |
1.340 |
|
1.347 |
1.341 |
|
|
| PBEPBEultrafine |
|
|
|
|
1.346 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.333 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.366 |
1.366 |
1.369 |
1.342 |
1.342 |
1.344 |
1.341 |
1.341 |
1.338 |
|
1.338 |
1.347 |
1.337 |
|
|
| MP2FU |
|
|
|
|
1.341 |
|
|
1.340 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.337 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.339 |
|
1.340 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
|
|
|
|
|
|
|
1.339 |
|
|
|
|
|
|
|
Calculated bond length in Å
Methods with effective core potentials (select basis sets)
|
|
CEP-31G |
CEP-31G* |
CEP-121G |
CEP-121G* |
LANL2DZ |
SDD |
| hartree fock |
HF |
1.344 |
1.330 |
1.342 |
1.326 |
1.336 |
1.336 |
| density functional |
B1B95 |
1.361 |
1.345 |
|
|
|
|
| B3LYP |
1.369 |
1.351 |
1.365 |
1.346 |
1.357 |
1.358 |
| Moller Plesset perturbation |
MP2FC |
1.391 |
1.357 |
1.383 |
1.352 |
1.379 |
1.379 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
